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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=477",
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"results": [
{
"id": "jvasp-5374",
"created_at": "2022-09-04T14:37:39.151083Z",
"updated_at": "2022-09-04T14:37:39.151107Z",
"structure_string": "Bi8 I8\n1.0\n4.425878 0.000000 0.000000\n-2.212939 7.312431 -0.326854\n0.000000 0.148597 20.239782\nBi I\n8 8\ndirect\n0.745676 0.491351 0.393348 Bi\n0.254324 0.508649 0.606652 Bi\n-0.004624 -0.009250 0.895691 Bi\n0.004625 0.009250 0.104309 Bi\n0.301178 0.602355 0.757271 Bi\n0.698822 0.397645 0.242729 Bi\n0.944682 0.889362 0.745690 Bi\n0.055319 0.110638 0.254310 Bi\n0.609340 0.218681 0.634309 I\n0.390660 0.781319 0.365692 I\n0.891170 0.782340 0.559944 I\n0.108830 0.217660 0.440056 I\n0.634133 0.268265 0.852404 I\n0.365867 0.731735 0.147596 I\n0.358467 0.716934 0.942161 I\n0.641533 0.283066 0.057839 I\n",
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"elements": [
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"formula_full": "Bi8 I8",
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{
"id": "jvasp-41445",
"created_at": "2022-09-04T14:37:39.177766Z",
"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cu-Pb-Se-Tm",
"density": 7.85860689006601,
"density_atomic": 0.04197022188387764,
"volume": 285.91700165897043,
"volume_molar": 14.348603580562278,
"formula_full": "Tm2 Cu2 Pb2 Se6",
"formula_reduced": "TmCuPbSe3",
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"spacegroup": 12
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{
"id": "jvasp-35509",
"created_at": "2022-09-04T14:37:39.270082Z",
"updated_at": "2022-09-04T14:37:39.270102Z",
"structure_string": "Er2 Fe2 Si2 C1\n1.0\n0.000000 -3.895169 -0.000000\n4.072676 -1.947585 -3.330138\n4.058194 -1.947585 3.354252\nEr Fe Si C\n2 2 2 1\ndirect\n0.440481 0.826453 0.292588 Er\n0.559521 0.173547 0.707411 Er\n0.798527 0.306622 0.096325 Fe\n0.201475 0.693378 0.903675 Fe\n0.839544 0.608533 0.712382 Si\n0.160458 0.391467 0.287617 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Fe",
"Si",
"C"
],
"chemical_system": "C-Er-Fe-Si",
"density": 8.069441230813505,
"density_atomic": 0.06613024653158892,
"volume": 105.85171486781407,
"volume_molar": 9.106484666019444,
"formula_full": "Er2 Fe2 Si2 C1",
"formula_reduced": "Er2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.4643440285714284,
"spacegroup": 12
},
{
"id": "jvasp-26127",
"created_at": "2022-09-04T14:37:39.350942Z",
"updated_at": "2022-09-04T14:37:39.350960Z",
"structure_string": "Th2 Te4 I4\n1.0\n6.768977 -0.026611 3.607979\n2.459604 7.241006 1.311195\n-0.022035 -0.013172 8.193892\nTh Te I\n2 4 4\ndirect\n0.858120 0.000019 0.283734 Th\n0.141879 -0.000018 0.716266 Th\n0.132022 0.654990 0.000020 Te\n0.867977 0.345011 -0.000019 Te\n0.653870 0.121119 0.999958 Te\n0.346129 0.878882 0.000043 Te\n0.022281 0.255234 0.415937 I\n0.561729 0.744830 0.415861 I\n0.977718 0.744767 0.584063 I\n0.438270 0.255171 0.584140 I\n",
"nsites": 10,
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"elements": [
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"Te",
"I"
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"chemical_system": "I-Te-Th",
"density": 6.110982218324645,
"density_atomic": 0.02483054051451917,
"volume": 402.7298557658339,
"volume_molar": 24.252958796763497,
"formula_full": "Th2 Te4 I4",
"formula_reduced": "Th(TeI)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7649807366666668,
"spacegroup": 12
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{
"id": "jvasp-24028",
"created_at": "2022-09-04T14:37:39.464379Z",
"updated_at": "2022-09-04T14:37:39.464388Z",
"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
"nsites": 9,
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"elements": [
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"H",
"Cl",
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],
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"density": 1.949415085850192,
"density_atomic": 0.0805056481014313,
"volume": 111.79339850367579,
"volume_molar": 7.480395353643433,
"formula_full": "Mg1 H4 Cl2 O2",
"formula_reduced": "MgH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-35529",
"created_at": "2022-09-04T14:37:39.457273Z",
"updated_at": "2022-09-04T14:37:39.457282Z",
"structure_string": "V2 Fe1 Te4\n1.0\n0.000000 3.924122 0.000000\n-0.116715 0.000000 6.825591\n6.076413 -1.962060 -3.324767\nV Fe Te\n2 1 4\ndirect\n0.248104 0.288589 0.496210 V\n0.751895 0.711410 0.503789 V\n0.000000 0.000000 0.000000 Fe\n0.109247 0.449973 0.218496 Te\n0.890752 0.550026 0.781503 Te\n0.366612 0.033256 0.733225 Te\n0.633387 0.966743 0.266774 Te\n",
"nsites": 7,
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"elements": [
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"Fe",
"Te"
],
"chemical_system": "Fe-Te-V",
"density": 6.88115286626916,
"density_atomic": 0.04341606670615453,
"volume": 161.23063490244044,
"volume_molar": 13.870765402952362,
"formula_full": "V2 Fe1 Te4",
"formula_reduced": "V2FeTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5483507095238096,
"spacegroup": 12
},
{
"id": "jvasp-42082",
"created_at": "2022-09-04T14:37:39.515515Z",
"updated_at": "2022-09-04T14:37:39.515537Z",
"structure_string": "K2 P2 Au2 Se6\n1.0\n-6.069460 -3.638826 0.027270\n-6.069460 3.638826 0.027270\n3.434581 0.000000 -7.422577\nK P Au Se\n2 2 2 6\ndirect\n0.301709 0.301709 0.253322 K\n0.698291 0.698291 0.746678 K\n0.977405 0.977405 0.350039 P\n0.022595 0.022595 0.649961 P\n0.738850 0.261152 -0.000000 Au\n0.261152 0.738850 -0.000000 Au\n0.781941 0.781941 0.194774 Se\n0.824545 0.332477 0.328600 Se\n0.332477 0.824545 0.328600 Se\n0.667523 0.175455 0.671401 Se\n0.175455 0.667523 0.671401 Se\n0.218060 0.218060 0.805226 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.115019526931388,
"density_atomic": 0.03667659701033092,
"volume": 327.18411679851016,
"volume_molar": 16.419573381640905,
"formula_full": "K2 P2 Au2 Se6",
"formula_reduced": "KPAuSe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 12
},
{
"id": "jvasp-30661",
"created_at": "2022-09-04T14:37:39.627756Z",
"updated_at": "2022-09-04T14:37:39.627800Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.500673 0.249378 -1.255128\n-0.922673 5.483781 -2.954114\n0.150866 -0.359857 5.995848\nMg Sb O\n2 3 8\ndirect\n0.585505 0.706020 0.412040 Mg\n0.414496 0.293981 0.587962 Mg\n0.499998 0.000000 0.000002 Sb\n-0.000000 0.741523 -0.000000 Sb\n-0.000001 0.258476 -0.000001 Sb\n0.141173 0.401645 0.803290 O\n0.858827 0.598354 0.196711 O\n0.098642 0.893899 0.787799 O\n0.901359 0.106100 0.212202 O\n0.344913 0.372806 0.266811 O\n0.344913 0.894005 0.266812 O\n0.655088 0.105995 0.733187 O\n0.655088 0.627191 0.733187 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.086489071331078,
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"volume": 176.90425194934724,
"volume_molar": 8.194940817549796,
"formula_full": "Mg2 Sb3 O8",
"formula_reduced": "Mg2Sb3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.9854726461538463,
"spacegroup": 12
},
{
"id": "jvasp-35421",
"created_at": "2022-09-04T14:37:39.753231Z",
"updated_at": "2022-09-04T14:37:39.753258Z",
"structure_string": "Pr2 Cr1 S4\n1.0\n0.000000 3.825680 -0.000000\n0.734699 -0.000000 7.700274\n4.701839 -1.912840 -3.014295\nPr Cr S\n2 1 4\ndirect\n0.333698 0.310104 0.667397 Pr\n0.666302 0.689895 0.332604 Pr\n0.000000 0.000000 0.000000 Cr\n0.068092 0.356961 0.136182 S\n0.931909 0.643038 0.863819 S\n0.350151 0.949567 0.700302 S\n0.649849 0.050432 0.299698 S\n",
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"elements": [
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"density": 5.220254074243126,
"density_atomic": 0.047624616875754935,
"volume": 146.98280971502382,
"volume_molar": 12.645016705773843,
"formula_full": "Pr2 Cr1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-56840",
"created_at": "2022-09-04T14:37:39.929668Z",
"updated_at": "2022-09-04T14:37:39.929683Z",
"structure_string": "Hf8 Te4\n1.0\n3.766114 0.000000 0.000000\n-1.883057 7.575693 -0.059052\n0.000000 0.009847 10.075655\nHf Te\n8 4\ndirect\n0.747054 0.494111 0.383537 Hf\n0.219801 0.439603 0.128293 Hf\n0.591877 0.183754 0.653195 Hf\n0.780197 0.560397 0.871707 Hf\n0.252944 0.505889 0.616463 Hf\n0.913231 0.826466 0.578494 Hf\n0.086767 0.173534 0.421506 Hf\n0.408121 0.816246 0.346805 Hf\n0.579566 0.159133 0.194432 Te\n0.866620 0.733245 0.130540 Te\n0.133378 0.266755 0.869460 Te\n0.420432 0.840867 0.805568 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 11.196496501009111,
"density_atomic": 0.04174349620571978,
"volume": 287.469931623881,
"volume_molar": 14.426536604221557,
"formula_full": "Hf8 Te4",
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"spacegroup": 12
},
{
"id": "jvasp-35434",
"created_at": "2022-09-04T14:37:39.977174Z",
"updated_at": "2022-09-04T14:37:39.977201Z",
"structure_string": "Sm2 Re2 Si2 C1\n1.0\n0.000000 -4.045357 -0.000000\n4.399909 -2.022679 -3.382588\n4.369139 -2.022679 3.702812\nSm Re Si C\n2 2 2 1\ndirect\n0.427795 0.843362 0.301049 Sm\n0.572206 0.156638 0.698951 Sm\n0.794583 0.320808 0.090028 Re\n0.205418 0.679192 0.909972 Re\n0.854410 0.601341 0.689840 Si\n0.145591 0.398660 0.310159 Si\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density": 9.793541081427605,
"density_atomic": 0.05569106126594493,
"volume": 125.69342082695232,
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"formula_full": "Sm2 Re2 Si2 C1",
"formula_reduced": "Sm2Re2Si2C",
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{
"id": "jvasp-35428",
"created_at": "2022-09-04T14:37:40.048187Z",
"updated_at": "2022-09-04T14:37:40.048197Z",
"structure_string": "Dy2 Re2 Si2 C1\n1.0\n-0.000000 -3.995001 -0.000000\n4.361554 -1.997500 -3.323021\n4.344115 -1.997500 3.614018\nDy Re Si C\n2 2 2 1\ndirect\n0.427801 0.845710 0.298688 Dy\n0.572200 0.154289 0.701311 Dy\n0.792872 0.321273 0.092982 Re\n0.207128 0.678726 0.907017 Re\n0.857875 0.603387 0.680863 Si\n0.142126 0.396611 0.319137 Si\n0.000000 0.000000 0.000000 C\n",
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"density_atomic": 0.05802275746294168,
"volume": 120.64231873969109,
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"formula_full": "Dy2 Re2 Si2 C1",
"formula_reduced": "Dy2Re2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
}
]
}